REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3e6m_1_H DATA FIRST_RESID 10 DATA SEQUENCE PSFPYGSPGE LNSFLPYLLT RITHIWSSEL NQALASEKLP TPKLRLLSSL DATA SEQUENCE SAYGELTVGQ LATLGVXEQS TTSRTVDQLV DEGLAARSIS DXXQRKRTVV DATA SEQUENCE LTRKGKKKLA EISPLINDFH AELVGNVDPD KLQTCIEVLG EILKGKTDY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.311 177.300 0.018 0.000 1.155 10 P CA 0.000 63.112 63.100 0.021 0.000 0.800 10 P CB 0.000 31.709 31.700 0.015 0.000 0.726 11 S N 1.161 116.871 115.700 0.017 0.000 2.690 11 S HA 0.757 5.227 4.470 -0.000 0.000 0.291 11 S C 0.125 174.703 174.600 -0.037 0.000 1.138 11 S CA -0.917 57.292 58.200 0.014 0.000 1.013 11 S CB 1.163 64.377 63.200 0.024 0.000 1.053 11 S HN 0.382 nan 8.310 nan 0.000 0.539 12 F N 2.439 122.292 119.950 -0.161 0.000 2.569 12 F HA 0.145 4.672 4.527 0.000 0.000 0.372 12 F C -1.837 173.666 175.800 -0.494 0.000 1.053 12 F CA -0.893 56.949 58.000 -0.264 0.000 1.282 12 F CB 0.410 39.303 39.000 -0.179 0.000 0.956 12 F HN 0.485 nan 8.300 nan 0.000 0.591 13 P HA 0.008 nan 4.420 nan 0.000 0.251 13 P C -0.388 176.366 177.300 -0.910 0.000 1.223 13 P CA 0.907 62.875 63.100 -1.886 0.000 0.796 13 P CB 0.043 30.292 31.700 -2.419 0.000 1.068 14 Y N -0.909 119.116 120.300 -0.458 0.000 2.537 14 Y HA 0.408 4.958 4.550 0.000 0.000 0.303 14 Y C 2.150 177.940 175.900 -0.184 0.000 1.176 14 Y CA -0.341 57.577 58.100 -0.302 0.000 1.273 14 Y CB -1.101 37.204 38.460 -0.258 0.000 1.110 14 Y HN -0.083 nan 8.280 nan 0.000 0.518 15 G N -0.011 108.749 108.800 -0.067 0.000 2.430 15 G HA2 0.108 4.068 3.960 -0.000 0.000 0.216 15 G HA3 0.108 4.068 3.960 -0.000 0.000 0.216 15 G C 0.512 175.406 174.900 -0.010 0.000 1.146 15 G CA 0.811 45.902 45.100 -0.015 0.000 0.793 15 G HN 0.395 nan 8.290 nan 0.000 0.537 16 S N -2.067 113.619 115.700 -0.024 0.000 2.611 16 S HA 0.495 4.965 4.470 -0.000 0.000 0.268 16 S C -2.719 171.863 174.600 -0.030 0.000 1.156 16 S CA -0.720 57.470 58.200 -0.016 0.000 0.817 16 S CB 1.505 64.706 63.200 0.002 0.000 1.122 16 S HN -0.147 nan 8.310 nan 0.000 0.466 17 P HA 0.099 nan 4.420 nan 0.000 0.216 17 P C 1.560 178.858 177.300 -0.003 0.000 1.150 17 P CA 1.865 64.952 63.100 -0.021 0.000 0.837 17 P CB -0.383 31.317 31.700 0.000 0.000 0.786 18 G N -0.392 108.418 108.800 0.016 0.000 2.464 18 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 18 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 18 G C 1.433 176.365 174.900 0.053 0.000 1.138 18 G CA 0.255 45.379 45.100 0.040 0.000 0.793 18 G HN 0.263 nan 8.290 nan 0.000 0.539 19 E N -0.396 119.823 120.200 0.032 0.000 2.107 19 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 19 E C 2.231 178.806 176.600 -0.042 0.000 0.982 19 E CA 0.295 56.723 56.400 0.045 0.000 0.809 19 E CB -0.075 29.638 29.700 0.021 0.000 0.756 19 E HN 0.317 nan 8.360 nan 0.000 0.459 20 L N 1.574 122.734 121.223 -0.105 0.000 2.275 20 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 20 L C 1.425 178.260 176.870 -0.058 0.000 1.119 20 L CA 1.397 56.112 54.840 -0.208 0.000 0.790 20 L CB -0.337 41.508 42.059 -0.358 0.000 0.919 20 L HN 0.065 nan 8.230 nan 0.000 0.443 21 N N -1.454 117.287 118.700 0.069 0.000 2.457 21 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 21 N C 1.229 176.870 175.510 0.219 0.000 1.050 21 N CA 0.966 54.134 53.050 0.197 0.000 0.906 21 N CB 0.270 38.845 38.487 0.147 0.000 0.968 21 N HN 0.361 nan 8.380 nan 0.000 0.445 22 S N 0.019 115.853 115.700 0.224 0.000 2.524 22 S HA 0.068 4.538 4.470 -0.000 0.000 0.216 22 S C 0.213 175.053 174.600 0.399 0.000 0.987 22 S CA -0.259 58.116 58.200 0.293 0.000 0.909 22 S CB 0.027 63.448 63.200 0.368 0.000 0.781 22 S HN 0.186 nan 8.310 nan 0.000 0.521 23 F N 2.901 122.920 119.950 0.115 0.000 2.444 23 F HA 0.328 4.855 4.527 -0.000 0.000 0.360 23 F C 0.809 176.693 175.800 0.139 0.000 1.106 23 F CA -1.911 56.123 58.000 0.056 0.000 1.170 23 F CB 0.494 39.393 39.000 -0.168 0.000 1.113 23 F HN -0.054 nan 8.300 nan 0.000 0.521 24 L N 9.124 130.237 121.223 -0.183 0.000 2.027 24 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 24 L C -1.018 175.658 176.870 -0.325 0.000 1.074 24 L CA 1.782 56.505 54.840 -0.194 0.000 0.745 24 L CB -1.437 40.542 42.059 -0.134 0.000 0.898 24 L HN 0.423 nan 8.230 nan 0.000 0.433 25 P HA -0.245 nan 4.420 nan 0.000 0.216 25 P C 1.245 178.422 177.300 -0.205 0.000 1.153 25 P CA 1.557 64.367 63.100 -0.484 0.000 0.858 25 P CB -0.278 30.962 31.700 -0.766 0.000 0.789 26 Y N 0.633 120.785 120.300 -0.248 0.000 2.049 26 Y HA -0.231 4.318 4.550 -0.000 0.000 0.277 26 Y C 2.147 178.042 175.900 -0.008 0.000 1.143 26 Y CA 1.572 59.683 58.100 0.018 0.000 1.115 26 Y CB -1.313 37.250 38.460 0.172 0.000 0.975 26 Y HN -0.231 nan 8.280 nan 0.000 0.487 27 L N -0.342 120.790 121.223 -0.151 0.000 2.013 27 L HA -0.317 4.023 4.340 -0.000 0.000 0.212 27 L C 2.666 179.424 176.870 -0.186 0.000 1.073 27 L CA 1.705 56.414 54.840 -0.219 0.000 0.753 27 L CB -0.934 41.093 42.059 -0.053 0.000 0.890 27 L HN 0.326 nan 8.230 nan 0.000 0.432 28 L N -0.877 120.265 121.223 -0.136 0.000 2.012 28 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 28 L C 2.668 179.485 176.870 -0.089 0.000 1.073 28 L CA 1.937 56.714 54.840 -0.105 0.000 0.748 28 L CB -1.042 40.956 42.059 -0.101 0.000 0.891 28 L HN 0.342 nan 8.230 nan 0.000 0.431 29 T N -1.111 113.386 114.554 -0.094 0.000 2.708 29 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 29 T C 2.080 176.750 174.700 -0.050 0.000 1.037 29 T CA 0.839 62.908 62.100 -0.051 0.000 1.146 29 T CB -0.131 68.720 68.868 -0.027 0.000 0.865 29 T HN 0.165 nan 8.240 nan 0.000 0.435 30 R N 0.806 121.208 120.500 -0.163 0.000 2.080 30 R HA 0.040 4.380 4.340 -0.000 0.000 0.236 30 R C 2.442 178.728 176.300 -0.023 0.000 1.137 30 R CA 1.314 57.323 56.100 -0.151 0.000 0.943 30 R CB -1.041 29.038 30.300 -0.369 0.000 0.846 30 R HN 0.451 nan 8.270 nan 0.000 0.431 31 I N 0.147 120.686 120.570 -0.051 0.000 2.286 31 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 31 I C 2.067 178.220 176.117 0.061 0.000 1.104 31 I CA 1.218 62.522 61.300 0.007 0.000 1.397 31 I CB -0.426 37.558 38.000 -0.027 0.000 1.072 31 I HN 0.144 nan 8.210 nan 0.000 0.417 32 T N -0.833 113.742 114.554 0.035 0.000 2.720 32 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 32 T C 1.865 176.638 174.700 0.122 0.000 1.037 32 T CA 1.966 64.104 62.100 0.064 0.000 1.144 32 T CB -0.450 68.436 68.868 0.031 0.000 0.864 32 T HN 0.433 nan 8.240 nan 0.000 0.444 33 H N 0.822 119.908 119.070 0.026 0.000 2.321 33 H HA 0.079 4.635 4.556 -0.000 0.000 0.300 33 H C 2.071 177.417 175.328 0.030 0.000 1.087 33 H CA 1.408 57.470 56.048 0.023 0.000 1.319 33 H CB -0.504 29.258 29.762 0.000 0.000 1.379 33 H HN 0.297 nan 8.280 nan 0.000 0.501 34 I N -0.208 120.386 120.570 0.040 0.000 2.248 34 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 34 I C 2.436 178.528 176.117 -0.042 0.000 1.107 34 I CA 1.270 62.562 61.300 -0.013 0.000 1.373 34 I CB -0.346 37.690 38.000 0.061 0.000 1.055 34 I HN 0.538 nan 8.210 nan 0.000 0.418 35 W N 1.408 122.620 121.300 -0.148 0.000 2.452 35 W HA -0.146 4.514 4.660 -0.000 0.000 0.313 35 W C 2.557 178.935 176.519 -0.234 0.000 1.176 35 W CA 1.543 58.784 57.345 -0.173 0.000 1.350 35 W CB -0.408 28.990 29.460 -0.103 0.000 1.148 35 W HN 0.026 nan 8.180 nan 0.000 0.498 36 S N 0.877 116.614 115.700 0.061 0.000 2.399 36 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 36 S C 2.015 176.470 174.600 -0.242 0.000 1.022 36 S CA 1.642 59.806 58.200 -0.060 0.000 0.983 36 S CB -0.467 62.753 63.200 0.033 0.000 0.803 36 S HN 0.200 nan 8.310 nan 0.000 0.480 37 S N 1.262 116.761 115.700 -0.335 0.000 2.345 37 S HA -0.102 4.368 4.470 -0.000 0.000 0.220 37 S C 1.931 176.340 174.600 -0.319 0.000 1.031 37 S CA 1.019 59.008 58.200 -0.351 0.000 0.996 37 S CB -0.289 62.613 63.200 -0.496 0.000 0.882 37 S HN 0.547 nan 8.310 nan 0.000 0.445 38 E N 0.483 120.450 120.200 -0.387 0.000 2.070 38 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 38 E C 1.944 178.173 176.600 -0.617 0.000 1.004 38 E CA 1.184 57.308 56.400 -0.460 0.000 0.805 38 E CB -0.268 29.108 29.700 -0.542 0.000 0.744 38 E HN 0.260 nan 8.360 nan 0.000 0.451 39 L N 1.126 121.866 121.223 -0.806 0.000 2.201 39 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 39 L C 1.928 178.596 176.870 -0.337 0.000 1.105 39 L CA 1.226 55.649 54.840 -0.696 0.000 0.775 39 L CB -0.497 41.116 42.059 -0.742 0.000 0.913 39 L HN 0.163 nan 8.230 nan 0.000 0.440 40 N N -0.736 117.801 118.700 -0.272 0.000 2.171 40 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 40 N C 1.619 177.058 175.510 -0.118 0.000 1.021 40 N CA 0.834 53.789 53.050 -0.157 0.000 0.854 40 N CB 0.166 38.573 38.487 -0.133 0.000 0.994 40 N HN 0.455 nan 8.380 nan 0.000 0.426 41 Q N -0.154 119.568 119.800 -0.130 0.000 2.331 41 Q HA 0.144 4.484 4.340 -0.000 0.000 0.203 41 Q C 1.609 177.576 176.000 -0.055 0.000 0.944 41 Q CA 0.669 56.425 55.803 -0.079 0.000 0.892 41 Q CB 0.278 28.974 28.738 -0.069 0.000 0.983 41 Q HN 0.297 nan 8.270 nan 0.000 0.482 42 A N -0.048 122.726 122.820 -0.076 0.000 2.169 42 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 42 A C 1.092 178.675 177.584 -0.002 0.000 1.153 42 A CA 0.578 52.618 52.037 0.005 0.000 0.756 42 A CB 0.234 19.302 19.000 0.114 0.000 0.813 42 A HN 0.288 nan 8.150 nan 0.000 0.471 43 L N -1.302 119.896 121.223 -0.041 0.000 3.291 43 L HA 0.316 4.656 4.340 -0.000 0.000 0.307 43 L C 1.654 178.509 176.870 -0.026 0.000 1.303 43 L CA 0.197 55.021 54.840 -0.027 0.000 0.949 43 L CB 0.683 42.719 42.059 -0.038 0.000 1.375 43 L HN 0.268 nan 8.230 nan 0.000 0.596 44 A N 0.079 122.885 122.820 -0.023 0.000 1.898 44 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 44 A C 2.376 179.954 177.584 -0.011 0.000 1.183 44 A CA 1.635 53.661 52.037 -0.019 0.000 0.622 44 A CB -0.315 18.674 19.000 -0.019 0.000 0.824 44 A HN 0.479 nan 8.150 nan 0.000 0.444 45 S N -0.029 115.667 115.700 -0.007 0.000 2.469 45 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 45 S C 1.200 175.798 174.600 -0.003 0.000 0.998 45 S CA 1.281 59.479 58.200 -0.004 0.000 0.957 45 S CB -0.278 62.921 63.200 -0.002 0.000 0.764 45 S HN 0.561 nan 8.310 nan 0.000 0.514 46 E N 1.036 121.234 120.200 -0.003 0.000 2.478 46 E HA 0.135 4.485 4.350 -0.000 0.000 0.194 46 E C 0.011 176.610 176.600 -0.002 0.000 1.045 46 E CA 0.041 56.441 56.400 -0.001 0.000 0.868 46 E CB -0.123 29.578 29.700 0.002 0.000 0.885 46 E HN 0.606 nan 8.360 nan 0.000 0.505 47 K N 0.141 120.538 120.400 -0.005 0.000 3.167 47 K HA -0.157 4.163 4.320 -0.000 0.000 0.272 47 K C -0.399 176.199 176.600 -0.005 0.000 1.137 47 K CA 0.200 56.484 56.287 -0.005 0.000 0.800 47 K CB -1.551 30.948 32.500 -0.002 0.000 1.253 47 K HN 0.092 nan 8.250 nan 0.000 0.497 48 L N 0.911 122.129 121.223 -0.008 0.000 2.599 48 L HA 0.295 4.634 4.340 -0.000 0.000 0.241 48 L C -2.155 174.705 176.870 -0.017 0.000 1.207 48 L CA -1.949 52.887 54.840 -0.008 0.000 0.987 48 L CB 0.590 42.646 42.059 -0.004 0.000 1.318 48 L HN -0.102 nan 8.230 nan 0.000 0.458 49 P HA 0.068 nan 4.420 nan 0.000 0.271 49 P C 1.030 178.321 177.300 -0.015 0.000 1.233 49 P CA -0.163 62.925 63.100 -0.021 0.000 0.789 49 P CB 0.514 32.207 31.700 -0.012 0.000 0.951 50 T N -0.380 114.162 114.554 -0.019 0.000 2.720 50 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 50 T C -1.056 173.654 174.700 0.015 0.000 1.037 50 T CA 1.647 63.746 62.100 -0.001 0.000 1.144 50 T CB -2.337 66.531 68.868 0.000 0.000 0.864 50 T HN 0.362 nan 8.240 nan 0.000 0.444 51 P HA -0.083 nan 4.420 nan 0.000 0.216 51 P C 1.523 178.831 177.300 0.013 0.000 1.153 51 P CA 1.330 64.438 63.100 0.013 0.000 0.858 51 P CB -0.075 31.631 31.700 0.009 0.000 0.789 52 K N -1.196 119.210 120.400 0.010 0.000 2.097 52 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 52 K C 1.944 178.554 176.600 0.016 0.000 1.050 52 K CA 0.889 57.182 56.287 0.011 0.000 0.938 52 K CB -0.749 31.755 32.500 0.006 0.000 0.718 52 K HN 0.067 nan 8.250 nan 0.000 0.442 53 L N 1.439 122.673 121.223 0.019 0.000 2.156 53 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 53 L C 1.950 178.845 176.870 0.041 0.000 1.095 53 L CA 1.481 56.339 54.840 0.029 0.000 0.770 53 L CB -0.136 41.941 42.059 0.030 0.000 0.914 53 L HN -0.016 nan 8.230 nan 0.000 0.439 54 R N -1.027 119.497 120.500 0.039 0.000 2.090 54 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 54 R C 2.218 178.536 176.300 0.030 0.000 1.110 54 R CA 1.250 57.374 56.100 0.040 0.000 0.973 54 R CB -0.418 29.903 30.300 0.035 0.000 0.869 54 R HN 0.333 nan 8.270 nan 0.000 0.440 55 L N 0.763 122.000 121.223 0.023 0.000 1.989 55 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 55 L C 2.440 179.326 176.870 0.027 0.000 1.071 55 L CA 1.615 56.466 54.840 0.019 0.000 0.749 55 L CB -0.652 41.416 42.059 0.014 0.000 0.890 55 L HN 0.258 nan 8.230 nan 0.000 0.431 56 L N -0.872 120.368 121.223 0.029 0.000 2.017 56 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 56 L C 2.861 179.757 176.870 0.043 0.000 1.073 56 L CA 1.495 56.355 54.840 0.033 0.000 0.745 56 L CB -0.566 41.510 42.059 0.029 0.000 0.894 56 L HN 0.271 nan 8.230 nan 0.000 0.432 57 S N -0.959 114.769 115.700 0.046 0.000 2.383 57 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 57 S C 2.196 176.838 174.600 0.070 0.000 1.026 57 S CA 1.615 59.846 58.200 0.052 0.000 0.981 57 S CB -0.023 63.209 63.200 0.054 0.000 0.818 57 S HN 0.359 nan 8.310 nan 0.000 0.472 58 S N 1.283 117.028 115.700 0.076 0.000 2.368 58 S HA 0.116 4.586 4.470 -0.000 0.000 0.224 58 S C 1.741 176.438 174.600 0.162 0.000 1.029 58 S CA 0.998 59.272 58.200 0.124 0.000 0.988 58 S CB -0.417 62.804 63.200 0.035 0.000 0.838 58 S HN 0.469 nan 8.310 nan 0.000 0.462 59 L N 1.001 122.280 121.223 0.094 0.000 2.131 59 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 59 L C 2.657 179.584 176.870 0.095 0.000 1.092 59 L CA 1.106 56.002 54.840 0.093 0.000 0.759 59 L CB -0.514 41.578 42.059 0.056 0.000 0.903 59 L HN 0.351 nan 8.230 nan 0.000 0.435 60 S N -0.475 115.271 115.700 0.075 0.000 2.382 60 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 60 S C 1.982 176.609 174.600 0.045 0.000 1.027 60 S CA 1.342 59.572 58.200 0.050 0.000 0.991 60 S CB 0.052 63.272 63.200 0.035 0.000 0.823 60 S HN 0.474 nan 8.310 nan 0.000 0.469 61 A N -0.849 122.018 122.820 0.077 0.000 1.943 61 A HA 0.252 4.572 4.320 -0.000 0.000 0.213 61 A C 1.623 179.145 177.584 -0.102 0.000 1.181 61 A CA 0.666 52.697 52.037 -0.011 0.000 0.653 61 A CB -0.551 18.443 19.000 -0.010 0.000 0.833 61 A HN 0.677 nan 8.150 nan 0.000 0.451 62 Y N -1.185 119.114 120.300 -0.002 0.000 2.449 62 Y HA 0.316 4.866 4.550 -0.000 0.000 0.254 62 Y C 2.102 178.014 175.900 0.020 0.000 1.140 62 Y CA 0.337 58.445 58.100 0.013 0.000 1.272 62 Y CB 0.425 38.905 38.460 0.033 0.000 1.114 62 Y HN 0.439 nan 8.280 nan 0.000 0.525 63 G N 0.668 109.556 108.800 0.147 0.000 2.623 63 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.241 63 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.241 63 G C 0.318 175.273 174.900 0.092 0.000 1.114 63 G CA 0.864 46.018 45.100 0.090 0.000 0.682 63 G HN 0.404 nan 8.290 nan 0.000 0.524 64 E N -0.437 119.837 120.200 0.124 0.000 2.343 64 E HA 0.648 4.998 4.350 -0.000 0.000 0.286 64 E C -1.269 175.388 176.600 0.095 0.000 0.915 64 E CA -0.695 55.758 56.400 0.088 0.000 0.784 64 E CB 1.152 30.892 29.700 0.067 0.000 1.251 64 E HN 0.362 nan 8.360 nan 0.000 0.407 65 L N 2.214 123.469 121.223 0.055 0.000 2.506 65 L HA 0.458 4.798 4.340 -0.000 0.000 0.257 65 L C -0.194 176.678 176.870 0.003 0.000 0.964 65 L CA -0.950 53.906 54.840 0.027 0.000 0.836 65 L CB 2.421 44.481 42.059 0.002 0.000 1.384 65 L HN 0.668 nan 8.230 nan 0.000 0.410 66 T N -1.894 112.648 114.554 -0.019 0.000 2.922 66 T HA 0.208 4.558 4.350 -0.000 0.000 0.285 66 T C 1.079 175.761 174.700 -0.029 0.000 1.005 66 T CA -0.274 61.810 62.100 -0.027 0.000 1.061 66 T CB 1.978 70.818 68.868 -0.046 0.000 1.007 66 T HN 0.477 nan 8.240 nan 0.000 0.502 67 V N 1.816 121.717 119.914 -0.022 0.000 2.568 67 V HA 0.011 4.131 4.120 -0.000 0.000 0.253 67 V C 2.213 178.291 176.094 -0.028 0.000 1.072 67 V CA 2.483 64.771 62.300 -0.019 0.000 1.084 67 V CB -1.459 30.357 31.823 -0.013 0.000 0.676 67 V HN 1.084 nan 8.190 nan 0.000 0.469 68 G N -0.851 107.924 108.800 -0.042 0.000 2.440 68 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 68 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 68 G C 1.466 176.325 174.900 -0.069 0.000 1.154 68 G CA 1.052 46.118 45.100 -0.058 0.000 0.767 68 G HN 0.608 nan 8.290 nan 0.000 0.552 69 Q N -0.388 119.363 119.800 -0.082 0.000 2.049 69 Q HA 0.127 4.467 4.340 -0.000 0.000 0.198 69 Q C 2.701 178.716 176.000 0.025 0.000 0.971 69 Q CA 0.706 56.477 55.803 -0.053 0.000 0.833 69 Q CB -0.225 28.474 28.738 -0.065 0.000 0.896 69 Q HN 0.424 nan 8.270 nan 0.000 0.434 70 L N 0.250 121.466 121.223 -0.011 0.000 2.127 70 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 70 L C 2.432 179.300 176.870 -0.002 0.000 1.089 70 L CA 0.940 55.772 54.840 -0.014 0.000 0.757 70 L CB -0.534 41.518 42.059 -0.012 0.000 0.899 70 L HN 0.221 nan 8.230 nan 0.000 0.434 71 A N -0.764 122.056 122.820 -0.000 0.000 1.969 71 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 71 A C 2.356 179.949 177.584 0.014 0.000 1.169 71 A CA 2.105 54.144 52.037 0.003 0.000 0.635 71 A CB -0.626 18.372 19.000 -0.003 0.000 0.810 71 A HN 0.364 nan 8.150 nan 0.000 0.445 72 T N 0.115 114.688 114.554 0.031 0.000 2.809 72 T HA 0.046 4.396 4.350 -0.000 0.000 0.260 72 T C 1.779 176.506 174.700 0.046 0.000 1.039 72 T CA 1.242 63.377 62.100 0.059 0.000 1.141 72 T CB -0.286 68.656 68.868 0.122 0.000 0.869 72 T HN 0.341 nan 8.240 nan 0.000 0.437 73 L N 0.545 121.785 121.223 0.029 0.000 2.156 73 L HA 0.133 4.473 4.340 -0.000 0.000 0.208 73 L C 2.452 179.309 176.870 -0.021 0.000 1.095 73 L CA 0.993 55.808 54.840 -0.041 0.000 0.770 73 L CB -0.347 41.630 42.059 -0.137 0.000 0.914 73 L HN 0.312 nan 8.230 nan 0.000 0.439 74 G N -0.299 108.497 108.800 -0.006 0.000 3.371 74 G HA2 0.356 4.316 3.960 -0.000 0.000 0.248 74 G HA3 0.356 4.316 3.960 -0.000 0.000 0.248 74 G C 0.631 175.536 174.900 0.008 0.000 1.161 74 G CA 0.467 45.569 45.100 0.003 0.000 0.796 74 G HN 0.166 nan 8.290 nan 0.000 0.539 78 Q N 0.714 120.513 119.800 -0.002 0.000 1.993 78 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 78 Q C 1.766 177.763 176.000 -0.004 0.000 0.984 78 Q CA 2.764 58.564 55.803 -0.006 0.000 0.837 78 Q CB -0.129 28.604 28.738 -0.009 0.000 0.902 78 Q HN 0.643 nan 8.270 nan 0.000 0.423 79 S N -0.813 114.886 115.700 -0.003 0.000 2.378 79 S HA -0.276 4.194 4.470 -0.000 0.000 0.229 79 S C 2.019 176.618 174.600 -0.001 0.000 1.052 79 S CA 1.982 60.180 58.200 -0.002 0.000 1.084 79 S CB -1.429 61.770 63.200 -0.001 0.000 0.950 79 S HN 0.522 nan 8.310 nan 0.000 0.440 80 T N 1.991 116.545 114.554 0.001 0.000 2.684 80 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 80 T C 2.055 176.756 174.700 0.002 0.000 1.036 80 T CA 2.033 64.134 62.100 0.002 0.000 1.148 80 T CB -1.229 67.642 68.868 0.004 0.000 0.863 80 T HN 0.672 nan 8.240 nan 0.000 0.436 81 T N 1.459 116.013 114.554 0.001 0.000 2.777 81 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 81 T C 2.288 176.988 174.700 -0.001 0.000 1.040 81 T CA 1.342 63.442 62.100 0.000 0.000 1.141 81 T CB -0.501 68.366 68.868 -0.002 0.000 0.868 81 T HN 0.379 nan 8.240 nan 0.000 0.444 82 S N 0.499 116.197 115.700 -0.003 0.000 2.399 82 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 82 S C 2.117 176.716 174.600 -0.001 0.000 1.022 82 S CA 1.018 59.216 58.200 -0.003 0.000 0.983 82 S CB -0.150 63.048 63.200 -0.004 0.000 0.803 82 S HN 0.366 nan 8.310 nan 0.000 0.480 83 R N -0.551 119.949 120.500 -0.000 0.000 2.246 83 R HA 0.127 4.467 4.340 -0.000 0.000 0.199 83 R C 2.028 178.329 176.300 0.002 0.000 0.984 83 R CA 1.149 57.249 56.100 0.001 0.000 1.015 83 R CB -0.115 30.186 30.300 0.001 0.000 0.930 83 R HN 0.339 nan 8.270 nan 0.000 0.475 84 T N -0.059 114.497 114.554 0.002 0.000 2.896 84 T HA -0.038 4.312 4.350 -0.000 0.000 0.263 84 T C 1.733 176.436 174.700 0.004 0.000 1.050 84 T CA 0.892 62.994 62.100 0.004 0.000 1.140 84 T CB 0.129 69.000 68.868 0.005 0.000 0.877 84 T HN -0.027 nan 8.240 nan 0.000 0.457 85 V N 2.209 122.125 119.914 0.003 0.000 2.515 85 V HA -0.150 3.970 4.120 -0.000 0.000 0.250 85 V C 2.249 178.345 176.094 0.004 0.000 1.058 85 V CA 1.472 63.774 62.300 0.004 0.000 1.064 85 V CB -0.592 31.233 31.823 0.003 0.000 0.675 85 V HN 0.399 nan 8.190 nan 0.000 0.461 86 D N 0.199 120.600 120.400 0.003 0.000 2.092 86 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 86 D C 2.322 178.624 176.300 0.003 0.000 0.994 86 D CA 1.440 55.442 54.000 0.002 0.000 0.828 86 D CB -0.367 40.434 40.800 0.001 0.000 0.963 86 D HN 0.505 nan 8.370 nan 0.000 0.450 87 Q N -0.412 119.389 119.800 0.003 0.000 2.181 87 Q HA -0.131 4.209 4.340 -0.000 0.000 0.205 87 Q C 1.970 177.973 176.000 0.004 0.000 0.980 87 Q CA 0.690 56.495 55.803 0.003 0.000 0.862 87 Q CB -0.025 28.714 28.738 0.003 0.000 0.905 87 Q HN 0.167 nan 8.270 nan 0.000 0.429 88 L N -0.812 120.414 121.223 0.005 0.000 2.240 88 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 88 L C 1.951 178.825 176.870 0.007 0.000 1.106 88 L CA 1.042 55.886 54.840 0.007 0.000 0.793 88 L CB -0.178 41.886 42.059 0.008 0.000 0.927 88 L HN 0.051 nan 8.230 nan 0.000 0.446 89 V N -0.911 119.006 119.914 0.006 0.000 2.407 89 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 89 V C 1.989 178.085 176.094 0.005 0.000 1.041 89 V CA 1.287 63.590 62.300 0.005 0.000 1.040 89 V CB -0.416 31.409 31.823 0.005 0.000 0.671 89 V HN 0.334 nan 8.190 nan 0.000 0.455 90 D N 0.329 120.731 120.400 0.004 0.000 2.178 90 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 90 D C 1.919 178.221 176.300 0.003 0.000 0.980 90 D CA 1.037 55.039 54.000 0.003 0.000 0.842 90 D CB -0.095 40.707 40.800 0.003 0.000 0.948 90 D HN 0.532 nan 8.370 nan 0.000 0.472 91 E N -0.439 119.764 120.200 0.004 0.000 2.476 91 E HA 0.198 4.548 4.350 -0.000 0.000 0.191 91 E C 1.214 177.817 176.600 0.005 0.000 1.064 91 E CA 0.173 56.575 56.400 0.004 0.000 0.866 91 E CB 0.207 29.910 29.700 0.004 0.000 0.952 91 E HN 0.234 nan 8.360 nan 0.000 0.492 92 G N 1.046 109.850 108.800 0.005 0.000 2.186 92 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.266 92 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.266 92 G C 0.866 175.770 174.900 0.007 0.000 0.982 92 G CA 0.394 45.497 45.100 0.006 0.000 0.670 92 G HN 0.251 nan 8.290 nan 0.000 0.533 93 L N -0.096 121.132 121.223 0.008 0.000 2.156 93 L HA 0.606 4.946 4.340 -0.000 0.000 0.208 93 L C 1.850 178.727 176.870 0.012 0.000 1.095 93 L CA 2.071 56.917 54.840 0.010 0.000 0.770 93 L CB -0.799 41.266 42.059 0.010 0.000 0.914 93 L HN 0.848 nan 8.230 nan 0.000 0.439 94 A N -1.978 120.849 122.820 0.012 0.000 2.569 94 A HA 0.883 5.203 4.320 -0.000 0.000 0.290 94 A C -1.328 176.262 177.584 0.011 0.000 1.136 94 A CA 0.030 52.075 52.037 0.013 0.000 0.710 94 A CB 1.378 20.387 19.000 0.015 0.000 1.303 94 A HN 0.068 nan 8.150 nan 0.000 0.413 95 A N 0.471 123.298 122.820 0.012 0.000 2.449 95 A HA 0.727 5.047 4.320 -0.000 0.000 0.302 95 A C -0.575 177.015 177.584 0.010 0.000 1.048 95 A CA -0.697 51.346 52.037 0.010 0.000 0.708 95 A CB 1.049 20.055 19.000 0.010 0.000 1.274 95 A HN 0.758 nan 8.150 nan 0.000 0.410 96 R N 1.205 121.709 120.500 0.007 0.000 2.308 96 R HA 0.575 4.915 4.340 -0.000 0.000 0.305 96 R C 0.043 176.346 176.300 0.006 0.000 1.053 96 R CA -0.031 56.072 56.100 0.006 0.000 0.957 96 R CB 1.425 31.727 30.300 0.003 0.000 1.022 96 R HN 0.683 nan 8.270 nan 0.000 0.461 97 S N 2.740 118.444 115.700 0.007 0.000 2.811 97 S HA 0.596 5.066 4.470 -0.000 0.000 0.311 97 S C -0.813 173.790 174.600 0.006 0.000 1.152 97 S CA -0.869 57.335 58.200 0.007 0.000 0.864 97 S CB 1.150 64.356 63.200 0.010 0.000 1.226 97 S HN 0.412 nan 8.310 nan 0.000 0.541 98 I N 2.515 123.088 120.570 0.006 0.000 2.377 98 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 98 I C 0.721 176.842 176.117 0.006 0.000 0.987 98 I CA -0.457 60.846 61.300 0.004 0.000 1.185 98 I CB 1.205 39.208 38.000 0.003 0.000 1.341 98 I HN 0.598 nan 8.210 nan 0.000 0.455 99 S N 4.530 120.234 115.700 0.005 0.000 2.576 99 S HA 0.076 4.546 4.470 -0.000 0.000 0.272 99 S C -0.127 174.478 174.600 0.008 0.000 1.352 99 S CA -0.287 57.917 58.200 0.008 0.000 1.021 99 S CB 0.486 63.688 63.200 0.004 0.000 0.887 99 S HN 0.758 nan 8.310 nan 0.000 0.542 104 R N 0.816 121.313 120.500 -0.005 0.000 2.568 104 R HA 0.396 4.736 4.340 -0.000 0.000 0.288 104 R C -0.412 175.884 176.300 -0.007 0.000 1.077 104 R CA -0.249 55.848 56.100 -0.005 0.000 1.102 104 R CB -0.177 30.120 30.300 -0.006 0.000 1.278 104 R HN 0.256 nan 8.270 nan 0.000 0.560 105 K N 2.168 122.563 120.400 -0.008 0.000 2.263 105 K HA 0.271 4.591 4.320 -0.000 0.000 0.272 105 K C -0.527 176.069 176.600 -0.008 0.000 1.033 105 K CA -0.712 55.568 56.287 -0.012 0.000 0.884 105 K CB 1.781 34.270 32.500 -0.017 0.000 1.107 105 K HN 0.136 nan 8.250 nan 0.000 0.460 106 R N 1.568 122.063 120.500 -0.008 0.000 2.449 106 R HA 0.047 4.387 4.340 -0.000 0.000 0.296 106 R C 0.808 177.105 176.300 -0.005 0.000 1.047 106 R CA 0.088 56.185 56.100 -0.005 0.000 1.018 106 R CB 0.106 30.403 30.300 -0.006 0.000 0.962 106 R HN 0.698 nan 8.270 nan 0.000 0.428 107 T N -1.533 113.021 114.554 0.000 0.000 2.678 107 T HA 0.707 5.057 4.350 -0.000 0.000 0.260 107 T C -0.106 174.598 174.700 0.007 0.000 0.932 107 T CA -0.761 61.341 62.100 0.003 0.000 1.043 107 T CB 1.185 70.059 68.868 0.011 0.000 1.413 107 T HN 0.229 nan 8.240 nan 0.000 0.568 108 V N -0.478 119.444 119.914 0.013 0.000 3.114 108 V HA 0.906 5.026 4.120 -0.000 0.000 0.308 108 V C -0.917 175.192 176.094 0.024 0.000 1.168 108 V CA -0.778 61.531 62.300 0.015 0.000 1.015 108 V CB 1.819 33.650 31.823 0.013 0.000 1.050 108 V HN 0.962 nan 8.190 nan 0.000 0.433 109 V N 2.556 122.484 119.914 0.023 0.000 3.204 109 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 109 V C -1.298 174.811 176.094 0.025 0.000 1.328 109 V CA -0.597 61.720 62.300 0.029 0.000 1.035 109 V CB 2.488 34.327 31.823 0.026 0.000 1.095 109 V HN 0.778 nan 8.190 nan 0.000 0.442 110 L N 4.748 125.988 121.223 0.028 0.000 2.369 110 L HA 0.316 4.655 4.340 -0.000 0.000 0.279 110 L C 0.994 177.875 176.870 0.019 0.000 1.108 110 L CA 0.141 54.995 54.840 0.024 0.000 0.852 110 L CB 1.428 43.503 42.059 0.027 0.000 1.169 110 L HN 0.989 nan 8.230 nan 0.000 0.452 111 T N 0.570 115.133 114.554 0.016 0.000 2.701 111 T HA 0.091 4.441 4.350 -0.000 0.000 0.303 111 T C 1.352 176.059 174.700 0.012 0.000 1.030 111 T CA -0.368 61.739 62.100 0.013 0.000 1.010 111 T CB 0.798 69.672 68.868 0.011 0.000 1.007 111 T HN 0.551 nan 8.240 nan 0.000 0.532 112 R N 0.233 120.739 120.500 0.010 0.000 2.073 112 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 112 R C 2.659 178.964 176.300 0.009 0.000 1.134 112 R CA 1.721 57.826 56.100 0.009 0.000 0.952 112 R CB -0.408 29.896 30.300 0.007 0.000 0.850 112 R HN 0.711 nan 8.270 nan 0.000 0.433 113 K N 0.064 120.469 120.400 0.008 0.000 2.000 113 K HA -0.194 4.126 4.320 -0.000 0.000 0.218 113 K C 2.163 178.769 176.600 0.010 0.000 1.053 113 K CA 1.933 58.225 56.287 0.008 0.000 0.946 113 K CB -0.605 31.900 32.500 0.008 0.000 0.723 113 K HN 0.288 nan 8.250 nan 0.000 0.446 114 G N 1.274 110.080 108.800 0.011 0.000 2.574 114 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 114 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 114 G C 1.329 176.238 174.900 0.015 0.000 1.173 114 G CA 1.632 46.740 45.100 0.014 0.000 0.772 114 G HN 0.377 nan 8.290 nan 0.000 0.585 115 K N 0.358 120.766 120.400 0.014 0.000 2.063 115 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 115 K C 2.634 179.240 176.600 0.011 0.000 1.048 115 K CA 1.410 57.705 56.287 0.013 0.000 0.928 115 K CB -0.163 32.343 32.500 0.011 0.000 0.713 115 K HN 0.269 nan 8.250 nan 0.000 0.442 116 K N 1.084 121.490 120.400 0.010 0.000 1.991 116 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 116 K C 2.089 178.696 176.600 0.010 0.000 1.049 116 K CA 1.579 57.871 56.287 0.009 0.000 0.932 116 K CB -0.132 32.372 32.500 0.007 0.000 0.717 116 K HN -0.100 nan 8.250 nan 0.000 0.441 117 K N 1.498 121.905 120.400 0.011 0.000 2.360 117 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 117 K C 1.641 178.250 176.600 0.015 0.000 1.046 117 K CA 1.040 57.334 56.287 0.012 0.000 0.940 117 K CB -0.112 32.395 32.500 0.011 0.000 0.748 117 K HN 0.118 nan 8.250 nan 0.000 0.465 118 L N -0.729 120.504 121.223 0.016 0.000 2.131 118 L HA 0.031 4.371 4.340 -0.000 0.000 0.206 118 L C 2.316 179.197 176.870 0.019 0.000 1.087 118 L CA 0.994 55.846 54.840 0.020 0.000 0.767 118 L CB -0.482 41.590 42.059 0.021 0.000 0.917 118 L HN 0.290 nan 8.230 nan 0.000 0.441 119 A N 0.670 123.499 122.820 0.015 0.000 1.968 119 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 119 A C 2.108 179.699 177.584 0.012 0.000 1.169 119 A CA 1.355 53.400 52.037 0.012 0.000 0.638 119 A CB -0.311 18.695 19.000 0.009 0.000 0.812 119 A HN 0.601 nan 8.150 nan 0.000 0.446 120 E N 0.691 120.899 120.200 0.012 0.000 2.107 120 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 120 E C 1.770 178.379 176.600 0.014 0.000 0.982 120 E CA 1.278 57.684 56.400 0.011 0.000 0.809 120 E CB -0.672 29.033 29.700 0.009 0.000 0.756 120 E HN 0.740 nan 8.360 nan 0.000 0.459 121 I N -0.764 119.818 120.570 0.020 0.000 3.564 121 I HA 0.093 4.263 4.170 -0.000 0.000 0.294 121 I C 1.418 177.558 176.117 0.039 0.000 1.289 121 I CA 0.249 61.566 61.300 0.028 0.000 1.325 121 I CB 0.146 38.163 38.000 0.029 0.000 1.039 121 I HN -0.083 nan 8.210 nan 0.000 0.474 122 S N 2.206 117.925 115.700 0.032 0.000 2.368 122 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 122 S C -0.402 174.222 174.600 0.040 0.000 1.029 122 S CA 1.267 59.490 58.200 0.037 0.000 0.988 122 S CB -1.202 62.012 63.200 0.024 0.000 0.838 122 S HN 0.429 nan 8.310 nan 0.000 0.462 123 P HA -0.032 nan 4.420 nan 0.000 0.218 123 P C 1.606 178.917 177.300 0.018 0.000 1.149 123 P CA 0.598 63.709 63.100 0.018 0.000 0.817 123 P CB -0.024 31.678 31.700 0.003 0.000 0.785 124 L N -0.948 120.289 121.223 0.025 0.000 1.976 124 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 124 L C 2.098 179.042 176.870 0.124 0.000 1.071 124 L CA 1.700 56.557 54.840 0.028 0.000 0.746 124 L CB -0.798 41.296 42.059 0.059 0.000 0.890 124 L HN -0.180 nan 8.230 nan 0.000 0.432 125 I N 0.753 121.422 120.570 0.164 0.000 2.145 125 I HA -0.360 3.810 4.170 -0.000 0.000 0.244 125 I C 2.276 178.566 176.117 0.288 0.000 1.075 125 I CA 1.616 63.056 61.300 0.234 0.000 1.332 125 I CB -1.746 36.362 38.000 0.180 0.000 1.033 125 I HN 0.480 nan 8.210 nan 0.000 0.410 126 N N 0.716 119.523 118.700 0.179 0.000 2.309 126 N HA -0.154 4.586 4.740 -0.000 0.000 0.182 126 N C 1.428 177.050 175.510 0.186 0.000 1.018 126 N CA 1.052 54.210 53.050 0.180 0.000 0.876 126 N CB -0.228 38.313 38.487 0.090 0.000 0.972 126 N HN 0.388 nan 8.380 nan 0.000 0.434 127 D N 0.494 120.944 120.400 0.084 0.000 2.078 127 D HA -0.093 4.547 4.640 -0.000 0.000 0.193 127 D C 1.816 178.127 176.300 0.019 0.000 0.990 127 D CA 0.778 54.766 54.000 -0.019 0.000 0.827 127 D CB -0.473 40.218 40.800 -0.182 0.000 0.975 127 D HN 0.108 nan 8.370 nan 0.000 0.451 128 F N 0.881 120.861 119.950 0.051 0.000 2.091 128 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 128 F C 2.467 178.445 175.800 0.298 0.000 1.103 128 F CA 1.308 59.314 58.000 0.010 0.000 1.228 128 F CB -0.801 37.995 39.000 -0.340 0.000 0.984 128 F HN 0.220 nan 8.300 nan 0.000 0.477 129 H N -0.252 119.158 119.070 0.566 0.000 2.252 129 H HA -0.255 4.301 4.556 -0.000 0.000 0.292 129 H C 2.315 177.795 175.328 0.253 0.000 1.082 129 H CA 1.682 58.018 56.048 0.480 0.000 1.229 129 H CB -0.315 29.639 29.762 0.321 0.000 1.353 129 H HN 0.249 nan 8.280 nan 0.000 0.488 130 A N 0.963 123.911 122.820 0.213 0.000 1.927 130 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 130 A C 2.306 179.927 177.584 0.062 0.000 1.185 130 A CA 2.120 54.209 52.037 0.087 0.000 0.639 130 A CB -0.687 18.364 19.000 0.085 0.000 0.820 130 A HN 0.661 nan 8.150 nan 0.000 0.451 131 E N -0.995 119.265 120.200 0.100 0.000 2.085 131 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 131 E C 1.973 178.637 176.600 0.106 0.000 0.994 131 E CA 1.270 57.721 56.400 0.085 0.000 0.801 131 E CB -0.265 29.482 29.700 0.078 0.000 0.743 131 E HN 0.579 nan 8.360 nan 0.000 0.453 132 L N 0.698 122.020 121.223 0.165 0.000 1.961 132 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 132 L C 2.005 178.888 176.870 0.023 0.000 1.072 132 L CA 1.559 56.481 54.840 0.135 0.000 0.749 132 L CB -0.241 41.945 42.059 0.212 0.000 0.889 132 L HN 0.097 nan 8.230 nan 0.000 0.432 133 V N -2.266 117.614 119.914 -0.057 0.000 3.252 133 V HA 0.392 4.512 4.120 -0.000 0.000 0.350 133 V C 1.832 177.899 176.094 -0.045 0.000 1.329 133 V CA 0.265 62.517 62.300 -0.079 0.000 1.258 133 V CB -1.097 30.631 31.823 -0.159 0.000 1.208 133 V HN 0.401 nan 8.190 nan 0.000 0.462 134 G N 1.329 110.120 108.800 -0.014 0.000 2.514 134 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 134 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 134 G C 1.267 176.165 174.900 -0.003 0.000 1.198 134 G CA 1.063 46.161 45.100 -0.003 0.000 0.780 134 G HN 0.535 nan 8.290 nan 0.000 0.565 135 N N 0.319 119.019 118.700 -0.000 0.000 2.313 135 N HA 0.090 4.830 4.740 -0.000 0.000 0.207 135 N C -0.133 175.376 175.510 -0.001 0.000 1.141 135 N CA -0.099 52.952 53.050 0.002 0.000 0.830 135 N CB 0.374 38.865 38.487 0.006 0.000 1.008 135 N HN 0.029 nan 8.380 nan 0.000 0.481 136 V N 1.418 121.328 119.914 -0.008 0.000 2.461 136 V HA 0.028 4.148 4.120 -0.000 0.000 0.275 136 V C 0.388 176.477 176.094 -0.008 0.000 1.047 136 V CA -0.974 61.320 62.300 -0.010 0.000 0.955 136 V CB 1.142 32.953 31.823 -0.020 0.000 0.988 136 V HN 0.165 nan 8.190 nan 0.000 0.471 137 D N 6.725 127.122 120.400 -0.005 0.000 2.533 137 D HA 0.024 4.664 4.640 -0.000 0.000 0.236 137 D C -1.542 174.755 176.300 -0.006 0.000 1.137 137 D CA -0.761 53.237 54.000 -0.004 0.000 0.867 137 D CB 1.371 42.169 40.800 -0.002 0.000 1.170 137 D HN 0.257 nan 8.370 nan 0.000 0.474 138 P HA -0.070 nan 4.420 nan 0.000 0.217 138 P C 0.497 177.795 177.300 -0.005 0.000 1.151 138 P CA 0.775 63.872 63.100 -0.004 0.000 0.828 138 P CB 0.268 31.967 31.700 -0.000 0.000 0.788 139 D N -0.403 119.994 120.400 -0.004 0.000 2.091 139 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 139 D C 1.858 178.155 176.300 -0.006 0.000 0.980 139 D CA 1.049 55.047 54.000 -0.004 0.000 0.831 139 D CB -0.487 40.312 40.800 -0.003 0.000 0.987 139 D HN 0.120 nan 8.370 nan 0.000 0.460 140 K N 0.280 120.677 120.400 -0.005 0.000 2.059 140 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 140 K C 2.131 178.725 176.600 -0.010 0.000 1.050 140 K CA 0.784 57.068 56.287 -0.006 0.000 0.927 140 K CB -0.398 32.099 32.500 -0.004 0.000 0.714 140 K HN 0.049 nan 8.250 nan 0.000 0.447 141 L N 1.588 122.803 121.223 -0.013 0.000 2.042 141 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 141 L C 2.458 179.317 176.870 -0.019 0.000 1.076 141 L CA 1.806 56.634 54.840 -0.021 0.000 0.749 141 L CB -0.533 41.511 42.059 -0.025 0.000 0.893 141 L HN 0.136 nan 8.230 nan 0.000 0.432 142 Q N -0.685 119.108 119.800 -0.013 0.000 2.020 142 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 142 Q C 2.144 178.136 176.000 -0.013 0.000 0.982 142 Q CA 2.732 58.528 55.803 -0.011 0.000 0.838 142 Q CB -0.841 27.892 28.738 -0.008 0.000 0.899 142 Q HN 0.549 nan 8.270 nan 0.000 0.423 143 T N -0.002 114.545 114.554 -0.011 0.000 2.653 143 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 143 T C 1.910 176.602 174.700 -0.014 0.000 1.035 143 T CA 1.505 63.598 62.100 -0.011 0.000 1.154 143 T CB -1.054 67.809 68.868 -0.008 0.000 0.862 143 T HN 0.587 nan 8.240 nan 0.000 0.441 144 C N 0.899 120.189 119.300 -0.016 0.000 2.413 144 C HA -0.046 4.414 4.460 -0.000 0.000 0.277 144 C C 2.578 177.552 174.990 -0.027 0.000 1.228 144 C CA 0.512 59.518 59.018 -0.021 0.000 1.731 144 C CB -1.434 26.291 27.740 -0.025 0.000 2.042 144 C HN 0.609 nan 8.230 nan 0.000 0.468 145 I N 0.337 120.890 120.570 -0.028 0.000 2.493 145 I HA -0.137 4.033 4.170 -0.000 0.000 0.254 145 I C 2.546 178.647 176.117 -0.027 0.000 1.160 145 I CA 1.576 62.856 61.300 -0.032 0.000 1.445 145 I CB -0.406 37.576 38.000 -0.030 0.000 1.086 145 I HN 0.532 nan 8.210 nan 0.000 0.433 146 E N -0.188 119.999 120.200 -0.021 0.000 2.112 146 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 146 E C 2.267 178.856 176.600 -0.018 0.000 0.979 146 E CA 0.788 57.177 56.400 -0.019 0.000 0.814 146 E CB 0.184 29.875 29.700 -0.015 0.000 0.762 146 E HN 0.246 nan 8.360 nan 0.000 0.460 147 V N 1.515 121.419 119.914 -0.017 0.000 2.427 147 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 147 V C 2.177 178.259 176.094 -0.020 0.000 1.051 147 V CA 1.346 63.636 62.300 -0.016 0.000 1.048 147 V CB -0.355 31.460 31.823 -0.013 0.000 0.666 147 V HN 0.280 nan 8.190 nan 0.000 0.456 148 L N 0.211 121.418 121.223 -0.026 0.000 2.109 148 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 148 L C 2.664 179.516 176.870 -0.030 0.000 1.086 148 L CA 1.482 56.302 54.840 -0.033 0.000 0.760 148 L CB -1.161 40.871 42.059 -0.043 0.000 0.910 148 L HN 0.450 nan 8.230 nan 0.000 0.437 149 G N 0.098 108.881 108.800 -0.028 0.000 2.446 149 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 149 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 149 G C 1.452 176.341 174.900 -0.018 0.000 1.168 149 G CA 0.909 45.994 45.100 -0.025 0.000 0.771 149 G HN 0.493 nan 8.290 nan 0.000 0.551 150 E N 0.078 120.269 120.200 -0.015 0.000 2.153 150 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 150 E C 2.402 178.997 176.600 -0.009 0.000 0.988 150 E CA 0.692 57.086 56.400 -0.010 0.000 0.811 150 E CB -0.209 29.486 29.700 -0.009 0.000 0.746 150 E HN 0.541 nan 8.360 nan 0.000 0.466 151 I N 0.567 121.129 120.570 -0.012 0.000 2.286 151 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 151 I C 2.421 178.531 176.117 -0.011 0.000 1.104 151 I CA 0.391 61.684 61.300 -0.012 0.000 1.397 151 I CB -0.149 37.840 38.000 -0.018 0.000 1.072 151 I HN 0.236 nan 8.210 nan 0.000 0.417 152 L N 0.972 122.186 121.223 -0.016 0.000 2.201 152 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 152 L C 2.234 179.101 176.870 -0.005 0.000 1.105 152 L CA 1.829 56.661 54.840 -0.013 0.000 0.775 152 L CB -0.706 41.340 42.059 -0.022 0.000 0.913 152 L HN 0.073 nan 8.230 nan 0.000 0.440 153 K N -1.053 119.344 120.400 -0.005 0.000 2.167 153 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 153 K C 1.803 178.408 176.600 0.007 0.000 1.052 153 K CA 0.912 57.200 56.287 0.002 0.000 0.956 153 K CB -0.305 32.194 32.500 -0.001 0.000 0.735 153 K HN 0.464 nan 8.250 nan 0.000 0.451 154 G N -0.079 108.724 108.800 0.005 0.000 2.813 154 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.209 154 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.209 154 G C 1.249 176.156 174.900 0.011 0.000 1.150 154 G CA 0.195 45.300 45.100 0.008 0.000 0.785 154 G HN 0.036 nan 8.290 nan 0.000 0.535 155 K N -0.375 120.031 120.400 0.010 0.000 2.402 155 K HA 0.222 4.541 4.320 -0.000 0.000 0.204 155 K C 0.070 176.681 176.600 0.019 0.000 1.056 155 K CA 0.159 56.454 56.287 0.013 0.000 1.069 155 K CB 1.096 33.600 32.500 0.008 0.000 0.888 155 K HN 0.206 nan 8.250 nan 0.000 0.546 156 T N -0.882 113.686 114.554 0.023 0.000 2.843 156 T HA 0.128 4.478 4.350 -0.000 0.000 0.337 156 T C -0.833 173.895 174.700 0.047 0.000 1.754 156 T CA -0.444 61.678 62.100 0.037 0.000 1.052 156 T CB 1.212 70.106 68.868 0.043 0.000 1.588 156 T HN -0.205 nan 8.240 nan 0.000 0.493 157 D N 0.169 120.612 120.400 0.072 0.000 2.183 157 D HA 0.217 4.857 4.640 -0.000 0.000 0.205 157 D C 0.025 176.417 176.300 0.152 0.000 0.962 157 D CA 1.108 55.165 54.000 0.095 0.000 0.849 157 D CB 0.235 41.092 40.800 0.095 0.000 0.978 157 D HN 0.410 nan 8.370 nan 0.000 0.488 158 Y N 0.000 120.307 120.300 0.011 0.000 2.660 158 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 158 Y CA 0.000 58.106 58.100 0.011 0.000 1.940 158 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 158 Y HN 0.000 nan 8.280 nan 0.000 0.758